1-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea

C12H11N3S2 — CID 7575238

IUPAC1-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
SMILESS=C(N/N=C/c1cccs1)Nc1ccccc1
InChIInChI=1S/C12H11N3S2/c16-12(14-10-5-2-1-3-6-10)15-13-9-11-7-4-8-17-11/h1-9H,(H2,14,15,16)/b13-9+
InChIKeyGFHBQBMHIDHBNM-UKTHLTGXSA-N
MW261.38 g/mol
LogP3.07
Rot. Bonds3

About 1-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea

1-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea (PubChem CID 7575238) has the molecular formula C12H11N3S2 and a molecular weight of 261.38 g/mol. Its IUPAC name is 1-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
PubChem CID7575238
Molecular FormulaC12H11N3S2
Molecular Weight261.38 g/mol
Exact Mass261.04
IUPAC Name1-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
SMILESS=C(N/N=C/c1cccs1)Nc1ccccc1
InChIInChI=1S/C12H11N3S2/c16-12(14-10-5-2-1-3-6-10)15-13-9-11-7-4-8-17-11/h1-9H,(H2,14,15,16)/b13-9+
InChIKeyGFHBQBMHIDHBNM-UKTHLTGXSA-N
XLogP3.07
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.38
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea (CID 7575238) is 1-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea is S=C(N/N=C/c1cccs1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The InChIKey is GFHBQBMHIDHBNM-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H11N3S2/c16-12(14-10-5-2-1-3-6-10)15-13-9-11-7-4-8-17-11/h1-9H,(H2,14,15,16)/b13-9+.
What are the key properties of 1-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
1-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea has a molecular weight of 261.38 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 7575238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).